c energy surface of diethyl disulfide.
c A. Liwo and U. Kozlowska, 11/24/03
c
- D0CM = 3.78d0
- AKCM = 15.1d0
- AKTH = 11.0d0
- AKCT = 12.0d0
- V1SS =-1.08d0
- V2SS = 7.61d0
- V3SS = 13.7d0
+C D0CM = 3.78d0
+C AKCM = 15.1d0
+C AKTH = 11.0d0
+C AKCT = 12.0d0
+C V1SS =-1.08d0
+C V2SS = 7.61d0
+C V3SS = 13.7d0
c akcm=0.0d0
c akth=0.0d0
c akct=0.0d0
c v2ss=0.0d0
c v3ss=0.0d0
- if(me.eq.king) then
- write (iout,'(/a)') "Disulfide bridge parameters:"
- write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
- write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
- write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
- write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
- & ' v3ss:',v3ss
- endif
+C if(me.eq.king) then
+C write (iout,'(/a)') "Disulfide bridge parameters:"
+C write (iout,'(a,f10.2)') 'S-S bridge energy: ',ebr
+C write (iout,'(2(a,f10.2))') 'd0cm:',d0cm,' akcm:',akcm
+C write (iout,'(2(a,f10.2))') 'akth:',akth,' akct:',akct
+C write (iout,'(3(a,f10.2))') 'v1ss:',v1ss,' v2ss:',v2ss,
+C & ' v3ss:',v3ss
+C endif
return
111 write (iout,*) "Error reading bending energy parameters."
goto 999
parameter (max_x=200,max_y=200,max_minim=1000)
c Maximum number of processors
integer MaxProcs
- parameter (MaxProcs = 2048)
+ parameter (MaxProcs = 128)
c Maximum number of optimizable parameters
integer max_paropt
parameter (max_paropt=500)
C call the energy function that removes the artifical triple disulfide
C bond the soubroutine is located in ssMD.F
evdw=evdw+evdwij
-C if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
-C & 'evdw',i,j,evdwij,'tss'
+ write (iout,'(a6,2i5,0pf7.3,a3)')
+ & 'evdw',i,j,evdwij,'tss'
endif!dyn_ss_mask(k)
enddo! k
ELSE
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+ write (iout,*)"EBACK_SC_COR",esccor,i
c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
c & nterm_sccor(isccori,isccori1),isccori,isccori1
c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
C Parameters of the side-chain probability distribution
common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp),
& censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp),
- &d sc0(ntyp1),
+ &dsc0(ntyp1),
& nlob(ntyp1)
C Parameters of ab initio-derived potential of virtual-bond-angle bending
integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
& ithetyp(-ntyp1:ntyp1),nntheterm
- double precision aa0thet(-maxthetyp1:maxthetyp1,
+ common /theta_abinitio/ aa0thet(-maxthetyp1:maxthetyp1,
&-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
& aathet(maxtheterm,-maxthetyp1:maxthetyp1,
&-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
& ffthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
&-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
& ggthet(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,
- &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2)
- common /theta_abinitio/aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
- & ffthet,
- & ggthet,ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
+ &-maxthetyp1:maxthetyp1, -maxthetyp1:maxthetyp1,2),
+ & ithetyp,nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,
& ndouble,nntheterm
+
+ double precision aa0thet,aathet,bbthet,ccthet,ddthet,eethet,
+ & ffthet,
+ & ggthet
C Virtual-bond lenghts
double precision vbl,vblinv,vblinv2,vbl_cis,vbl0,vbld_inv
integer loc_start,loc_end,ithet_start,ithet_end,iphi_start,
logical dyn_ss,dyn_ss_mask
common /dyn_ssbond/ dtriss,atriss,btriss,ctriss,Ht,
& dyn_ssbond_ij(maxres,maxres),
- & idssb(maxdim),jdssb(maxdim),
+ & idssb(maxdim),jdssb(maxdim)
+ common /dyn_ss_logic/
& dyn_ss,dyn_ss_mask(maxres)
character*16 key
integer iparm
double precision ip,mp
+ character*6 res1
C write (iout,*) "KURWA"
C
C Body
write (iout,*) "iparm",iparm," myparm",myparm
c If reading not own parameters, skip assignment
- call reada(weightcard,"D0CM",d0cm,3.78d0)
- call reada(weightcard,"AKCM",akcm,15.1d0)
- call reada(weightcard,"AKTH",akth,11.0d0)
- call reada(weightcard,"AKCT",akct,12.0d0)
- call reada(weightcard,"V1SS",v1ss,-1.08d0)
- call reada(weightcard,"V2SS",v2ss,7.61d0)
- call reada(weightcard,"V3SS",v3ss,13.7d0)
- call reada(weightcard,"EBR",ebr,-5.50D0)
+ call reada(controlcard,"D0CM",d0cm,3.78d0)
+ call reada(controlcard,"AKCM",akcm,15.1d0)
+ call reada(controlcard,"AKTH",akth,11.0d0)
+ call reada(controlcard,"AKCT",akct,12.0d0)
+ call reada(controlcard,"V1SS",v1ss,-1.08d0)
+ call reada(controlcard,"V2SS",v2ss,7.61d0)
+ call reada(controlcard,"V3SS",v3ss,13.7d0)
+ call reada(controlcard,"EBR",ebr,-5.50D0)
call reada(controlcard,"DTRISS",dtriss,1.0D0)
call reada(controlcard,"ATRISS",atriss,0.3D0)
call reada(controlcard,"BTRISS",btriss,0.02D0)
C Read the parameters of Utheta determined from ab initio surfaces
C Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
C
-c write (iout,*) "tu dochodze"
+ write (iout,*) "tu dochodze"
read (ithep,*) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
-c write (iout,*) "tu dochodze"
+ write (iout,*) "tu dochodze"
do iblock=1,2
do i=-maxthetyp,maxthetyp
do j=-maxthetyp,maxthetyp
enddo
enddo
enddo
+ write (iout,*) "KURWA1"
do iblock=1,2
do i=0,nthetyp
do j=-nthetyp,nthetyp
do k=-nthetyp,nthetyp
read (ithep,'(6a)') res1
+ write(iout,*) res1,i,j,k
read (ithep,*) aa0thet(i,j,k,iblock)
read (ithep,*)(aathet(l,i,j,k,iblock),l=1,ntheterm)
read (ithep,*)
enddo
enddo
enddo
+ write(iout,*) "KURWA1.1"
C
C For dummy ends assign glycine-type coefficients of theta-only terms; the
C coefficients of theta-and-gamma-dependent terms are zero.
aa0thet(nthetyp+1,i,nthetyp+1,iblock)=0.0d0
enddo
enddo
+ write(iout,*) "KURWA1.5"
C Substitution for D aminoacids from symmetry.
do iblock=1,2
do i=-nthetyp,0
call flush(iout)
endif
#endif
-
+ write(iout,*) 'KURWA2'
#ifdef CRYST_SC
C
C Read the parameters of the probability distribution/energy expression
enddo
#endif
close(irotam)
+ write (iout,*) 'KURWAKURWA'
#ifdef CRYST_TOR
C
C Read torsional parameters in old format
C V1SS =-1.08d0
C V2SS = 7.61d0
C V3SS = 13.7d0
-
+ write (iout,*) dyn_ss,'dyndyn'
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
-C write(iout,*) akcm,whpb,wsc,'KURWA'
+ write(iout,*) akcm,whpb,wsc,'KURWA'
Ht=Ht/wsc-0.25*eps(1,1)
akcm=akcm*whpb/wsc